N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-3-(3,5-dimethyl-1H-pyrazol-1-yl)propanamide

• ChemBase编号: 837637
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: N1(C(=O)CC(C1)NC(=O)CCn1nc(cc1C)C)C1CCCCCC1
• Canonical SMILES: O=C(NC1CC(=O)N(C1)C1CCCCCC1)CCn1nc(cc1C)C
• InChI: InChI=1S/C19H30N4O2/c1-14-11-15(2)23(21-14)10-9-18(24)20-16-12-19(25)22(13-16)17-7-5-3-4-6-8-17/h11,16-17H,3-10,12-13H2,1-2H3,(H,20,24)
• InChIKey: ODKNOGQIOKICCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-3-(3,5-dimethyl-1H-pyrazol-1-yl)propanamide
• IUPAC传统名: N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-3-(3,5-dimethylpyrazol-1-yl)propanamide
• 别名: N-(1-cycloheptyl-5-oxo-3-pyrrolidinyl)-3-(3,5-dimethyl-1H-pyrazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.5829735
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3482227
• LogD (pH = 7.4): 1.3512155
• Log P: 1.3512537
• 摩尔折射率: 107.9215 cm^3
• 极化性: 37.41372 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.2
• LOG S: -4.26
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5